N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H40F2N8O5S — CID 139421570

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421570) has the molecular formula C32H40F2N8O5S and a molecular weight of 686.79 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421570
• Molecular Formula: C32H40F2N8O5S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.28
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(C2C(NC(=O)c3cnn4cccnc34)=CN(CC(=O)N3CCC(N(C)CC4(C)OCCO4)CC3)N2C)c1
• InChI: InChI=1S/C32H40F2N8O5S/c1-32(45-14-15-46-32)20-38(2)21-8-12-40(13-9-21)27(43)19-41-18-25(37-30(44)24-17-36-42-11-5-10-35-29(24)42)28(39(41)3)23-16-22(48-4)6-7-26(23)47-31(33)34/h5-7,10-11,16-18,21,28,31H,8-9,12-15,19-20H2,1-4H3,(H,37,44)
• InChIKey: WEUIOHKFBMBWJB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421570) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(C2C(NC(=O)c3cnn4cccnc34)=CN(CC(=O)N3CCC(N(C)CC4(C)OCCO4)CC3)N2C)c1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WEUIOHKFBMBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N8O5S/c1-32(45-14-15-46-32)20-38(2)21-8-12-40(13-9-21)27(43)19-41-18-25(37-30(44)24-17-36-42-11-5-10-35-29(24)42)28(39(41)3)23-16-22(48-4)6-7-26(23)47-31(33)34/h5-7,10-11,16-18,21,28,31H,8-9,12-15,19-20H2,1-4H3,(H,37,44).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 686.79 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-2-methyl-1-[2-[4-[methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]piperidin-1-yl]-2-oxoethyl]-3H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).